GENERAL INFO

Title: 000106770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -694.032114999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7250 0.6739 2.4892 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4942 -83.5581 -90.7988 -1.4903 -0.8242 0.1900

JOB |

Energies

Energy Value Units
SCF Done: -694.032109597 Eh
Zero-point correction 0.296471 Eh
Thermal correction to Energy 0.313913 Eh
Thermal correction to Enthalpy 0.314858 Eh
Thermal correction to Gibbs Free Energy 0.251671 Eh
Sum of electronic and zero-point Energies -693.735639 Eh
Sum of electronic and thermal Energies -693.718196 Eh
Sum of electronic and thermal Enthalpies -693.717252 Eh
Sum of electronic and thermal Free Energies -693.780438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6677 0.6954 2.5221 3.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2671 -83.6022 -90.8710 -1.6799 -0.9297 0.1257

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